GENERAL INFO

Title: 000217621
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/133675
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H19NO5S2
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1694.18054670 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2901 -0.4423 -0.4339 3.3479

Quadrupole moment

XX YY ZZ XY XZ YZ
-177.2573 -131.5627 -134.5362 7.4877 4.0877 5.6302

JOB |

Energies

Energy Value Units
SCF Done: -1694.18049318 Eh
Zero-point correction 0.300750 Eh
Thermal correction to Energy 0.324857 Eh
Thermal correction to Enthalpy 0.325801 Eh
Thermal correction to Gibbs Free Energy 0.240111 Eh
Sum of electronic and zero-point Energies -1693.879743 Eh
Sum of electronic and thermal Energies -1693.855637 Eh
Sum of electronic and thermal Enthalpies -1693.854692 Eh
Sum of electronic and thermal Free Energies -1693.940383 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2916 0.5277 0.3090 3.3479

Quadrupole moment

XX YY ZZ XY XZ YZ
-171.2130 -126.6939 -138.9870 -6.2015 -1.6878 -0.3957

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